First-principles calculation of the dynamical and thermodynamic properties of LaNi5

Large atomic disorder in nanostructured LaNi5 alloys: A La L3-edge extended X-ray absorption fine structure study

“…Earlier XRD [19] and neutron [16] diffraction studies have shown the lattice parameters to be a ≈ b ≈ 5.0143 A and c ≈ 3.97987Å. Recent first principle studies [17,18] could also reproduce these values with an accuracy of 1%. In the crystal unit cell, La atoms occupy the 1a site, whereas Ni atoms have two different positions, viz.…”

“…1, lower panel) with the P 6/mmm symmetry [16,17,19]. Earlier XRD [19] and neutron [16] diffraction studies have shown the lattice parameters to be a ≈ b ≈ 5.0143 A and c ≈ 3.97987Å.…”

A microscopic study of absorption and desorption of hydrogen in LaNi4.85Al0.15 using the grand canonical ensemble of statistical physics

“…The best and securest storage method consists in storing hydrogen at a low pressure, chemisorbed [15] in atomic form into the crystal structure of metals, forming the so called metal hydrides. Among these metals hydrides, LaNi 5 and its derivates exhibit excellent hydrogen storage characteristics [16]. Such as high volumetric storage density, easy activation, moderate kinetics [17], high capacity to absorb hydrogen rapidly which attains more than 6 hydrogen atoms per molecule of LaNi 5 [18] and reversibly nears the atmospheric pressure at room temperature [18e20].…”

Low-temperature magnetic properties ofNpNi5

“…On the other hand, the literature on the isostructural RNi 5 compounds (R = rare earth) is much wider. Several members of this system react reversibly with hydrogen and can absorb it in large quantities at ambient temperatures and pressures [4][5][6][7][8] . They have therefore been widely investigated for their potential as hydrogen and electrochemical storage material.…”